material
Li4Bi2C4SO16
ID:
mp-768991
DOI:
10.17188/1298594
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.982 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SO4 + CO2 + Li2CO3 + Bi2CO5 |
Band Gap1.987 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
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Select radiation source:
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li9Cr19O48 (mp-851274) | 0.7224 | 0.074 | 3 |
| CrCuO4 (mp-504927) | 0.7391 | 0.033 | 3 |
| Li9Cr19O48 (mp-853223) | 0.6598 | 0.063 | 3 |
| Ca4GdB3O10 (mp-6943) | 0.5007 | 0.000 | 4 |
| Ca5B3O9F (mp-6632) | 0.5653 | 0.000 | 4 |
| Ca4SmB3O10 (mp-6388) | 0.4744 | 0.000 | 4 |
| Ca4LaB3O10 (mp-6076) | 0.4607 | 0.000 | 4 |
| Li9Mn7Cr12O48 (mp-853217) | 0.6601 | 0.058 | 4 |
| Na4Sn2C4SO16 (mp-775782) | 0.3004 | 0.094 | 5 |
| Na4Bi2C4SO16 (mp-779515) | 0.3168 | 0.025 | 5 |
| Na4Bi2P(CO4)4 (mp-779878) | 0.3003 | 0.067 | 5 |
| Li4Ni2C4SO16 (mp-779839) | 0.3109 | 0.095 | 5 |
| Li4Cu2C4SO16 (mp-776330) | 0.2907 | 0.086 | 5 |
| Na2Li4Mn2C4SO16 (mp-765654) | 0.6604 | 0.055 | 6 |
| CuP2H8CN2O5 (mp-24145) | 0.6916 | 0.273 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi C S O |
Final Energy/Atom-6.5644 eV |
Corrected Energy-378.2783 eV
-378.2783 eV = -354.4781 eV (uncorrected energy) - 23.8002 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)